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4036-83-3

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Basic Information
CAS No.: 4036-83-3
Name: 2-MORPHOLINO-5-NITROBENZOIC ACID
Article Data: 14
Molecular Structure:
Molecular Structure of 4036-83-3 (2-MORPHOLINO-5-NITROBENZOIC ACID)
Formula: C11H12N2O5
Molecular Weight: 252.227
Synonyms: 2-(Morpholin-4-yl)-5-nitrobenzoic acid;2-Morpholino-5-nitrobenzoic acid;
Density: 1.424 g/cm3
Melting Point: 167-168 °C
Boiling Point: 481.4 °C at 760 mmHg
Flash Point: 244.9 °C
Hazard Symbols: IrritantXi
PSA: 95.59000
LogP: 1.71780
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Specification

The Benzoic acid, 2-(4-morpholinyl)-5-nitro-, with the CAS registry number 4036-83-3, is also known as 2-Morpholino-5-nitrobenzoic acid. This chemical's molecular formula is C11H12N2O5 and molecular weight is 252.22. What's more, its IUPAC name is 2-Morpholin-4-yl-5-nitrobenzoic acid. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Benzoic acid, 2-(4-morpholinyl)-5-nitro- are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.18; (4)ACD/LogD (pH 7.4): -1.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 84.59 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 61.53 cm3; (15)Molar Volume: 177.1 cm3; (16)Polarizability: 24.39×10-24 cm3; (17)Surface Tension: 62.7 dyne/cm; (18)Density: 1.424 g/cm3; (19)Flash Point: 244.9 °C; (20)Enthalpy of Vaporization: 78.58 kJ/mol; (21)Boiling Point: 481.4 °C at 760 mmHg; (22)Vapour Pressure: 4.47E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2cc(c(N1CCOCC1)cc2)C(=O)O
(2) InChI: InChI=1/C11H12N2O5/c14-11(15)9-7-8(13(16)17)1-2-10(9)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H,14,15)
(3) InChIKey: MRCONLVSTRNJQT-UHFFFAOYAU